(E)-3-[2-[[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoic acid

C25H20F3NO3 — CID 162371528

IUPAC(E)-3-[2-[[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1CN(Cc1ccccc1C(F)(F)F)C(=O)c1ccccc1
InChIInChI=1S/C25H20F3NO3/c26-25(27,28)22-13-7-6-12-21(22)17-29(24(32)19-9-2-1-3-10-19)16-20-11-5-4-8-18(20)14-15-23(30)31/h1-15H,16-17H2,(H,30,31)/b15-14+
InChIKeyMLEMLVXJDLNSBK-CCEZHUSRSA-N
MW439.43 g/mol
LogP5.65
Rot. Bonds7

About (E)-3-[2-[[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoic acid

(E)-3-[2-[[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 162371528) has the molecular formula C25H20F3NO3 and a molecular weight of 439.43 g/mol. Its IUPAC name is (E)-3-[2-[[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoic acid
PubChem CID162371528
Molecular FormulaC25H20F3NO3
Molecular Weight439.43 g/mol
Exact Mass439.14
IUPAC Name(E)-3-[2-[[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1CN(Cc1ccccc1C(F)(F)F)C(=O)c1ccccc1
InChIInChI=1S/C25H20F3NO3/c26-25(27,28)22-13-7-6-12-21(22)17-29(24(32)19-9-2-1-3-10-19)16-20-11-5-4-8-18(20)14-15-23(30)31/h1-15H,16-17H2,(H,30,31)/b15-14+
InChIKeyMLEMLVXJDLNSBK-CCEZHUSRSA-N
XLogP5.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.43
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 82239064
(E)-3-[2-(diethylaminomethyl)phenyl]prop-2-enoic acid
CID 94233008
ethyl (E)-3-[2-[1-[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propyl]phenyl]prop-2-enoate
CID 162371506
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
(E)-3-[2-iodo-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650049
(E)-3-[2-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
CID 94233054
3-[2-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909271
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 118246686
3-[2-(bromomethyl)phenyl]prop-2-enoic acid
CID 54011364
(E)-3-(2-benzylphenyl)prop-2-enoic acid
CID 22364524
3-[2-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 75177372
(E)-N-[2-(dimethylamino)ethyl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;dihydrochloride
CID 130273718

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoic acid (CID 162371528) is (E)-3-[2-[[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccccc1CN(Cc1ccccc1C(F)(F)F)C(=O)c1ccccc1.
What is the InChIKey of (E)-3-[2-[[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is MLEMLVXJDLNSBK-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H20F3NO3/c26-25(27,28)22-13-7-6-12-21(22)17-29(24(32)19-9-2-1-3-10-19)16-20-11-5-4-8-18(20)14-15-23(30)31/h1-15H,16-17H2,(H,30,31)/b15-14+.
What are the key properties of (E)-3-[2-[[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoic acid?
(E)-3-[2-[[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 439.43 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[[benzoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 162371528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).